(2-chloro-5-methoxyphenyl)boronic acid

• ChemBase ID: 32685
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: c1(c(ccc(c1)OC)Cl)B(O)O
• Canonical SMILES: COc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C7H8BClO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
• InChIKey: REFXAANPQCJZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-methoxyphenylboronic acid
• Synonyms: 2-Chloro-5-methoxyphenylboronic acid; 3-Borono-4-chloroanisole; 2-Chloro-5-methoxybenzeneboronic acid

Database IDs

• CAS Number: 89694-46-2
• MDL Number: MFCD06659858
• PubChem SID: 160995992
• PubChem CID: 17750233

CALCULATED PROPERTIES

• Acid pKa: 8.30265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9044201
• LogD (pH = 7.4): 1.8541528
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.9636 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-112°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%